5-cyanohexanoyl chloride

C7H10ClNO — CID 141062136

IUPAC5-cyanohexanoyl chloride
SMILESCC(C#N)CCCC(=O)Cl
InChIInChI=1S/C7H10ClNO/c1-6(5-9)3-2-4-7(8)10/h6H,2-4H2,1H3
InChIKeyYZTQMMPQMHYOHZ-UHFFFAOYSA-N
MW159.62 g/mol
LogP2.08
Rot. Bonds4

About 5-cyanohexanoyl chloride

5-cyanohexanoyl chloride (PubChem CID 141062136) has the molecular formula C7H10ClNO and a molecular weight of 159.62 g/mol. Its IUPAC name is 5-cyanohexanoyl chloride.

Molecular Properties

Compound Name5-cyanohexanoyl chloride
PubChem CID141062136
Molecular FormulaC7H10ClNO
Molecular Weight159.62 g/mol
Exact Mass159.05
IUPAC Name5-cyanohexanoyl chloride
SMILESCC(C#N)CCCC(=O)Cl
InChIInChI=1S/C7H10ClNO/c1-6(5-9)3-2-4-7(8)10/h6H,2-4H2,1H3
InChIKeyYZTQMMPQMHYOHZ-UHFFFAOYSA-N
XLogP2.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyanohexanoyl chloride?
The IUPAC name of 5-cyanohexanoyl chloride (CID 141062136) is 5-cyanohexanoyl chloride.
What is the SMILES notation for 5-cyanohexanoyl chloride?
The canonical SMILES for 5-cyanohexanoyl chloride is CC(C#N)CCCC(=O)Cl.
What is the InChIKey of 5-cyanohexanoyl chloride?
The InChIKey is YZTQMMPQMHYOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO/c1-6(5-9)3-2-4-7(8)10/h6H,2-4H2,1H3.
What are the key properties of 5-cyanohexanoyl chloride?
5-cyanohexanoyl chloride has a molecular weight of 159.62 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyanohexanoyl chloride is sourced from PubChem (CID 141062136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).